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NWChem Related Publications

We highlight NWChem publications from all our users. NWChem related publications are publications detected via a Web-based search that either acknowledge or use NWChem.


2016


  • Abburu S, V Venkatraman, and BK Alsberg. 2016. "TD-DFT Based Fine-Tuning of Molecular Excitation Energies Using Evolutionary Algorithms." RSC Advances 6:3661-3670.
  • Adrjan B, W Makulski, K Jackowski, TB Demissie, K Ruud, A Antušek, and M Jaszuński. 2016. "NMR Absolute Shielding Scale and Nuclear Magnetic Dipole Moment of 207Pb." Physical Chemistry Chemical Physics 18:16483-16490.
  • Al-Balushi RA, A Haque, M Jayapal, MK Al-Suti, J Husband, MS Khan, OF Koentjoro, KC Molloy, JM Skelton, and PR Raithby. 2016. "Experimental and Theoretical Investigation for the Level of Conjugation in Carbazole-Based Precursors and Their Mono-, Di-, and Polynuclear Pt(II) Complexes." Inorganic Chemistry 55:6465-6480.
  • Aprà E and K Kowalski. 2016. "Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture." Journal of Chemical Theory and Computation 12:1129-1138.
  • Aslan M, JBA Davis, and RL Johnston. 2016. "Global Optimization of Small Bimetallic Pd-Co Binary Nanoalloy Clusters: A Genetic Algorithm Approach at the DFT Level." Physical Chemistry Chemical Physics 18:6676-6682.
  • Ayed T, J Pilmé, D Tézé, F Bassal, J Barbet, M Chérel, J Champion, R Maurice, G Montavon, and N Galland. 2016. "211At-Labeled Agents for Alpha-Immunotherapy: On the in vivo Stability of Astatine-Agent Bonds." European Journal of Medicinal Chemistry 116:156-164.
  • Brémond É, M Savarese, NQ Su, ÁJ Pérez-Jiménez, X Xu, JC Sancho-García, and C Adamo. 2016. "Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules." Journal of Chemical Theory and Computation 12:459-465.
  • Brown DML, H Cho, and WA de Jong. 2016. "Bridging Experiment and Theory: A Template for Unifying NMR Data and Electronic Structure Calculations." Journal of Cheminformatics Article no. 8.
  • Brückner C and B Engels. 2016. "A Theoretical Description of Charge Reorganization Energies in Molecular Organic P-Type Semiconductors." Journal of Computational Chemistry 37:1335-1344.
  • Brůhová Michalčíková R, K Dryahina, and P Španěl. 2016. "SIFT-MS Quantification of Several Breath Biomarkers of Inflammatory Bowel Disease, IBD: A Detailed Study of the Ion Chemistry." International Journal of Mass Spectrometry 396:35-41.
  • Boschen JS, J Lee, TL Windus, JW Evans, and D-J Liu. 2016. "Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters." The Journal of Physical Chemistry C 120:10268-10274.
  • Brabec J, C Yang, E Epifanovsky, AI Krylov, and E Ng. 2016. "Reduced-Cost Sparsity-Exploiting Algorithm for Solving Coupled-Cluster Equations." Journal of Computational Chemistry 37:1059-1067.
  • Bristow JK, KL Svane, D Tiana, JM Skelton, JD Gale, and A Walsh. 2016. "Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66." The Journal of Physical Chemistry C 120:9276-9281.
  • Campo JMd. 2016. "B88 Exchange Functional Recovering the Local Spin Density Linear Response." Theoretical Chemistry Accounts 135: Article no. 179.
  • Carmona-Espíndola J, JL Gázquez, A Vela, and SB Trickey. 2016. "Global Hybrid Exchange Energy Functional with Correct Asymptotic Behavior of the Corresponding Potential." Theoretical Chemistry Accounts 135:Article no. 120.
  • Carrillo J-MY, Z Seibers, R Kumar, MA Matheson, JF Ankner, M Goswami, K Bhaskaran-Nair, WA Shelton, BG Sumpter, and SM Kilbey, II. 2016. "Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions." ACS Nano 10:7008-7022.
  • Chen W, G-H Chen, D Wu, and Q Wang. 2016. "BNg3F3: The First Three Noble Gas Atoms Inserted into Mono-Centric Neutral Compounds - a Theoretical Study." Physical Chemistry Chemical Physics 18:17534-17545.
  • Collins RN, KM Rosso, AL Rose, CJ Glover, and T David Waite. 2016. "An in situ XAS Study of Ferric Iron Hydrolysis and Precipitation in the Presence of Perchlorate, Nitrate, Chloride and Sulfate." Geochimica et Cosmochimica Acta 177:150-169.
  • Chow E, X Liu, S Misra, M Dukhan, M Smelyanskiy, JR Hammond, Y Du, X-K Liao, and P Dubey. 2016. "Scaling up Hartree-Fock Calculations on Tianhe-2." International Journal of High Performance Computing Applications 30:85-102.
  • Chwee TS, GS Lim, ZC Wong, MB Sullivan, and WY Fan. 2016. "Rapid Intersystem Crossings in Anti Bimanes." Physical Chemistry Chemical Physics 18:7404-7413.
  • Cochrane B and FY Naumkin. 2016. "Reshaping and Linking of Molecules in Ion-Pair Traps." Chemical Physics Letters 643:137-141.
  • Dau PD, D Rios, Y Gong, MC Michelini, J Marçalo, DK Shuh, M Mogannam, MJ Van Stipdonk, TA Corcovilos, JK Martens, G Berden, J Oomens, B Redlich, and JK Gibson. 2016. "Synthesis and Hydrolysis of Uranyl, Neptunyl, and Plutonyl Gas-Phase Complexes Exhibiting Discrete Actinide–Carbon Bonds." Organometallics 35:1228-1240.
  • Douhaya YV, VV Barkaline, and A Tsakalof. 2016. "Computer-Simulation-Based Selection of Optimal Monomer for Imprinting of Tri-O-Acetyl Adenosine in a Polymer Matrix: Calculations for Benzene Solution." Journal of Molecular Modeling 22:Article no. 154.
  • Duanmu K, O Roberto-Neto, FBC Machado, JA Hansen, J Shen, P Piecuch, and DG Truhlar. 2016. "Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7." The Journal of Physical Chemistry C 120:13275-13286.
  • Duignan TJ and J Autschbach. 2016. "Impact of the Kohn–Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes." Journal of Chemical Theory and Computation 12:3109-3121.
  • Deb N, B Li, M Skoda, S Rogers, Y Sun, X Gong, A Karim, BG Sumpter, and DG Bucknall. 2016. "Harnessing Structure–Property Relationships for Poly(alkyl thiophene)–Fullerene Derivative Thin Films to Optimize Performance in Photovoltaic Devices." Advanced Functional Materials 26:1908-1920.
  • Ermanis K, KEB Parkes, T Agback, and JM Goodman. 2016. "Expanding DP4: Application to Drug Compounds and Automation." Organic & Biomolecular Chemistry 14:3943-3949.
  • Evtimova J, E Drioli, and G De Luca. 2016. "A Density Functional Theory Study of Hydrogen Occupation in VNiTi Alloys Used for Dense Metal Membranes." Journal of Alloys and Compounds 665:225-230.
  • Fang W, J Chen, M Rossi, Y Feng, X-Z Li, and A Michaelides. 2016. "Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs." The Journal of Physical Chemistry Letters 7:2125-2131.
  • Fang Z, P Zetterholm, and DA Dixon. 2016. "1,2-Ethanediol and 1,3-Propanediol Conversions over (MO3)3 (M = Mo, W) Nanoclusters: A Computational Study." The Journal of Physical Chemistry A 120:1897-1907.
  • Fayon P and A Trewin. 2016. "Formation Mechanism of Ultra Porous Framework Materials." Physical Chemistry Chemical Physics 18:16840-16847.
  • Fischer SA, TW Ueltschi, PZ El-Khoury, AL Mifflin, WP Hess, H-F Wang, CJ Cramer, and N Govind. 2016. "Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study." The Journal of Physical Chemistry B 120:1429-1436.
  • Fischer SA, CJ Cramer, and N Govind. 2016. "Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine." The Journal of Physical Chemistry Letters 7:1387-1391.
  • Fornari RP, J Aragó, and A Troisi. 2016. "Exciton Dynamics in Phthalocyanine Molecular Crystals." The Journal of Physical Chemistry C 120:7987-7996.
  • Fosso-Tande J, T-S Nguyen, G Gidofalvi, and AE DePrince, III. 2016. "Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods." Journal of Chemical Theory and Computation 12:2260-2271.
  • Fox SJ, MHUT Fazil, C Dhand, M Venkatesh, ETL Goh, S Harini, C Eugene, RR Lim, S Ramakrishna, SS Chaurasia, RW Beuerman, CS Verma, NK Verma, XJ Loh, and R Lakshminarayanan. 2016. "Insight into Membrane Selectivity of Linear and Branched Polyethylenimines and Their Potential as Biocides for Advanced Wound Dressings." Acta Biomaterialia 37:155-164.
  • Fujii M, W Shin, T Yasuda, and K Yamashita. 2016. "Photon-Absorbing Charge-Bridging States in Organic Bulk Heterojunctions Consisting of Diketopyrrolopyrrole Derivatives and PCBM." Physical Chemistry Chemical Physics 18:9514-9523.
  • Gaines E, K Maisuria, and D Di Tommaso. 2016. "The Role of Solvent in the Self-Assembly of m-Aminobenzoic Acid: A Density Functional Theory and Molecular Dynamics Study." CrystEngComm 18:2937-2948.
  • Gálvez O, M Teresa Baeza-Romero, M Sanz, and LF Pacios. 2016. "A Theoretical Study on the Reaction of Ozone with Aqueous Iodide." Physical Chemistry Chemical Physics 18:7651-7660.
  • Gao M, AJ Misquitta, LHN Rimmer, and MT Dove. 2016. "Molecular Dynamics Simulation Study of Various Zeolitic Imidazolate Framework Structures." Dalton Transactions 45:4289-4302.
  • Ghambarian M, Z Azizi, and M Ghashghaee. 2016. "Diversity of Monomeric Dioxo Chromium Species in Cr/Silicalite-2 Catalysts: A Hybrid Density Functional Study." Computational Materials Science 118:147-154.
  • Ghuman KK, LB Hoch, P Szymanski, JYY Loh, NP Kherani, MA El-Sayed, GA Ozin, and CV Singh. 2016. "Photoexcited Surface Frustrated Lewis Pairs for Heterogeneous Photocatalytic CO2 Reduction." Journal of the American Chemical Society 138:1206-1214.
  • Göttle AJ, F Alary, M Boggio-Pasqua, IM Dixon, J-L Heully, A Bahreman, SHC Askes, and S Bonnet. 2016. "Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study." Inorganic Chemistry 55:4448-4456.
  • Götz DA, A Shayeghi, RL Johnston, P Schwerdtfeger, and R Schäfer. 2016. "Structural Evolution and Metallicity of Lead Clusters." Nanoscale 8:11153-11160.
  • Grimmel S, G Schoendorff, and AK Wilson. 2016. "Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules." Journal of Chemical Theory and Computation 12:1259-1266.
  • Gunaratne KDD, V Prabhakaran, A Andersen, GE Johnson, and J Laskin. 2016. "Charge Retention of Soft-Landed Phosphotungstate Keggin Anions on Self-Assembled Monolayers." Physical Chemistry Chemical Physics 18:9021-9028.
  • Gupta T and G Rajaraman. 2016. "Modelling Spin Hamiltonian Parameters of Molecular Nanomagnets." Chemical Communications 52:8972-9008.
  • Haghdani S, P-O Åstrand, and H Koch. 2016. "Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence." Journal of Chemical Theory and Computation 12:535-548.
  • Hermann G, V Pohl, JC Tremblay, B Paulus, H-C Hege, and A Schild. 2016. "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data." Journal of Computational Chemistry 37:1511-1520.
  • Hey JC, LC Smeeton, MT Oakley, and RL Johnston. 2016. "Isomers and Energy Landscapes of Perchlorate–Water Clusters and a Comparison to Pure Water and Sulfate–Water Clusters." The Journal of Physical Chemistry A 120:4008-4015.
  • Hosseini Lavasani SM, H Nejat Pishkenari, and A Meghdari. 2016. "Mechanism of 1,12-Dicarba-closo-dodecaborane Mobility on Gold Substrate as a Nanocar Wheel." The Journal of Physical Chemistry C 120:14048-14058.
  • Hou G-L, M Valiev, and X-B Wang. 2016. "Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications." The Journal of Physical Chemistry A 120:2342-2349.
  • Hu H-S, Y-F Zhao, JR Hammond, EJ Bylaska, E Aprà, HJJ van Dam, J Li, N Govind, and K Kowalski. 2016. "Theoretical Studies of the Global Minima and Polarizabilities of Small Lithium Clusters." Chemical Physics Letters 644:235-242.
  • Huang W and J-L Liao. 2016. "Catalytic Mechanism of the Maltose Transporter Hydrolyzing ATP." Biochemistry 55:224-231.
  • Jacobs MJ, G Schneider, and KG Blank. 2016. "Mechanical Reversibility of Strain-Promoted Azide–Alkyne Cycloaddition Reactions." Angewandte Chemie International Edition 55:2899-2902.
  • Janocha S, Y Carius, M Hutter, CRD Lancaster, and R Bernhardt. 2016. "Crystal Structure of CYP106A2 in Substrate-Free and Substrate-Bound Form." ChemBioChem 17:852-860.
  • Jia C, A Migliore, N Xin, S Huang, J Wang, Q Yang, S Wang, H Chen, D Wang, B Feng, Z Liu, G Zhang, D-H Qu, H Tian, MA Ratner, HQ Xu, A Nitzan, and X Guo. 2016. "Covalently Bonded Single-Molecule Junctions with Stable and Reversible Photoswitched Conductivity." Science 352:1443-1445.
  • Jindal N, V Lotrich, E Deumens, and BA Sanders. 2016. "Exploiting GPUs with the Super Instruction Architecture." International Journal of Parallel Programming 44:309-324.
  • Karadakov PB. 2016. "Do Large Polycyclic Aromatic Hydrocarbons and Graphene Bend? How Popular Theoretical Methods Complicate Finding the Answer to This Question." Chemical Physics Letters 646:190-196.
  • Kayanuma M, M Shoji, M Yohda, M Odaka, and Y Shigeta. 2016. "Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study." The Journal of Physical Chemistry B 120:3259-3266.Kaydashev V, P Ferrari, C Heard, E Janssens, RL Johnston, and P Lievens. 2016. "Optical Absorption of Small Palladium-Doped Gold Clusters." Particle & Particle Systems Characterization 33:364-372.
  • Kelley MP, P Yang, SB Clark, and AE Clark. 2016. "Structural and Thermodynamic Properties of the CmIII Ion Solvated by Water and Methanol." Inorganic Chemistry 55:4992-4999.Khetrapal NS, T Jian, R Pal, GV Lopez, S Pande, L-S Wang, and XC Zeng. 2016. "Probing the Structures of Gold-Aluminum Alloy Clusters AuxAly-: A Joint Experimental and Theoretical Study." Nanoscale 8:9805-9814.
  • Khrenova MG, ED Kots, AM Kulakova, and IV Polyakov. 2016. "Modeling GTP Hydrolysis in RasGAP Protein Complex." Moscow University Chemistry Bulletin 71:21-24.
  • Khrenova MG, ED Kots, and AV Nemukhin. 2016. "Reaction Mechanism of Guanosine Triphosphate Hydrolysis by the Vision-Related Protein Complex Arl3–RP2." The Journal of Physical Chemistry B 120:3873-3879.
  • Khetrapal NS, T Jian, R Pal, GV Lopez, S Pande, L-S Wang, and XC Zeng. 2016. "Probing the Structures of Gold-Aluminum Alloy Clusters AuxAly-: A Joint Experimental and Theoretical Study." Nanoscale 8:9805-9814.
  • Kladnik G, M Puppin, M Coreno, M de Simone, L Floreano, A Verdini, A Morgante, D Cvetko, and A Cossaro. 2016. "Ultrafast Charge Transfer Pathways through a Prototype Amino-Carboxylic Molecular Junction." Nano Letters 16:1955-1959.
  • Kobayashi T, FA Perras, TW Goh, TL Metz, W Huang, and M Pruski. 2016. "DNP-Enhanced Ultrawideline Solid-State NMR Spectroscopy: Studies of Platinum in Metal–Organic Frameworks." The Journal of Physical Chemistry Letters 7:2322-2327.
  • Köç M, Y Zorlu, U İşci, S Berber, V Ahsen, and F Dumoulin. 2016. "A Library of Dimeric and Trimeric Phthalonitriles Linked by a Single Aromatic Ring: Comparative Structural and DFT Investigations." CrystEngComm 18:1416-1426.
  • Koda S, M Fujii, S Hatamiya, and K Yamashita. 2016. "Dipole Analyses for Short-Circuit Current in Organic Photovoltaic Devices of Diketopyrrolopyrrole-Based Donor and PCBM." Theoretical Chemistry Accounts 135:Article no. 115.Kots ED, MG Khrenova, SV Lushchekina, SD Varfolomeev, BL Grigorenko, and AV Nemukhin. 2016. "Modeling the Complete Catalytic Cycle of Aspartoacylase." The Journal of Physical Chemistry B 120:4221-4231.
  • Kots ED, MG Khrenova, SV Lushchekina, SD Varfolomeev, BL Grigorenko, and AV Nemukhin. 2016. "Modeling the Complete Catalytic Cycle of Aspartoacylase." The Journal of Physical Chemistry B 120:4221-4231.
  • Kozlov MI, VV Poddubnyy, IO Glebov, AS Belov, and DV Khokhlov. 2016. "Ab initio Calculation of Excitonic Hamiltonian of Light-Harvesting Complex LH1 of Thermochromatium tepidum." Chemical Physics Letters 645:48-52.
  • Kratz EG, RE Duke, and GA Cisneros. 2016. "Long-Range Electrostatic Corrections in Multipolar/Polarizable QM/MM Simulations." Theoretical Chemistry Accounts 135:Article no. 166.
  • Kratz EG, AR Walker, L Lagardère, F Lipparini, J-P Piquemal, and GA Cisneros. 2016. "LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields." Journal of Computational Chemistry 37:1019-1029.
  • Kuisma MJ, AM Lundin, K Moth-Poulsen, P Hyldgaard, and P Erhart. 2016. "Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage." The Journal of Physical Chemistry C 120:3635-3645.
  • Kuisma M, A Lundin, K Moth-Poulsen, P Hyldgaard, and P Erhart. 2016. "Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations." ChemSusChem 9:1786-1794.
  • Kumar RP, L Roopa, U Nongthomba, MM Sudheer Mohammed, and N Kulkarni. 2016. "Docking, Molecular Dynamics and QM/MM Studies to Delineate the Mode of Binding of CucurbitacinE to F-actin." Journal of Molecular Graphics and Modelling 63:29-37.
  • Li J, G D’Avino, I Duchemin, D Beljonne, and X Blase. 2016. "Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids." The Journal of Physical Chemistry Letters 7:2814-2820.
  • Lian S, DJ Weinberg, RD Harris, MS Kodaimati, and EA Weiss. 2016. "Subpicosecond Photoinduced Hole Transfer from a CdS Quantum Dot to a Molecular Acceptor Bound Through an Exciton-Delocalizing Ligand." ACS Nano 10:6372-6382.
  • Liang R, JMJ Swanson, Y Peng, M Wikström, and GA Voth. 2016. "Multiscale Simulations Reveal Key Features of the Proton-Pumping Mechanism in Cytochrome c Oxidase." Proceedings of the National Academy of Sciences 113:7420-7425.
  • Liu X, J Zhang, L Yang, and R Sun. 2016. "Theoretical Studies on F + NH2Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen." The Journal of Physical Chemistry A 120:3740-3746.Li X, X Xu, X You, and DG Truhlar. 2016. "Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate." The Journal of Physical Chemistry A 120:4025-4036.
  • Lüthi HP, S Heinen, G Schneider, A Glöss, MP Brändle, RA King, E Pyzer-Knapp, FH Alharbi, and S Kais. 2016. "The Quantum Chemical Search for Novel Materials and the Issue of Data Processing: The InfoMol Project." Journal of Computational Science 15:65-73.
  • Lv J, J Zhang, and D Wang. 2016. "A Multi-Level Quantum Mechanics and Molecular Mechanics Study of SN2 Reaction at Nitrogen: NH2Cl + OH- in Aqueous Solution." Physical Chemistry Chemical Physics 18:6146-6152.
  • Makhyoun MA, RA Palmer, AA Soayed, HM Refaat, and DE Basher. 2016. "Synthesis, Crystal Structure and Comparative DFT Studies of a 1D Ni(II) Polymeric Complex of 2-Hydroxypyridine-N-oxide." Journal of Chemical Crystallography 46:269-279.
  • Manaa MR, LE Fried, and I-FW Kuo. 2016. "Determination of Enthalpies of Formation of Energetic Molecules with Composite Quantum Chemical Methods." Chemical Physics Letters 648:31-35.
  • Mancuso R, DS Raut, N Marino, G De Luca, C Giordano, S Catalano, I Barone, S Andò, and B Gabriele. 2016. "A Palladium-Catalyzed Carbonylation Approach to Eight-Membered Lactam Derivatives with Antitumor Activity." Chemistry – A European Journal 22:3053-3064.
  • Mendoza-Huizar LH, G Salgado-Morán, R Ramirez-Tagle, and D Glossman-Mitnik. 2016. "A Theoretical Quantum Study of the Intramolecular Interactions and Chemical Reactivity of Polymorphs A and B of Famotidine in the Gas, DMSO, and Aqueous Phases." Computational and Theoretical Chemistry 1075:54-62.
  • Moon J, TK Kim, and J Kim. 2016. "Ground and Low-Lying Excited States of PtCN and PdCN: Theoretical Investigation Including Spin-Orbit Coupling." Theoretical Chemistry Accounts 135:Article no. 127.
  • Moore JE and L Jensen. 2016. "Orbital Renormalization Effects on the Coupling between Molecular Excitations and Plasmons." The Journal of Physical Chemistry C 120:5659-5666.
  • Mosquera MA, CH Borca, MA Ratner, and GC Schatz. 2016. "Connection between Hybrid Functionals and Importance of the Local Density Approximation." The Journal of Physical Chemistry A 120:1605-1612.
  • Nemukhin AV, AM Kulakova, SV Lushchekina, AY Ermilov, and SD Varfolomeev. 2016. "Modeling Chemical Transformations at the Active Sites of Cholinesterases by Quantum-Based Simulations." Moscow University Chemistry Bulletin 70:274-277.
  • Nechay MR, NM Gallup, A Morgenstern, QA Smith, ME Eberhart, and AN Alexandrova. 2016. "Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis." The Journal of Physical Chemistry B 120:5884-5895.
  • Ng CH, CA Ohlin, S Qiu, C Sun, and B Winther-Jensen. 2016. "Mechanistic Studies of the Photo-Electrochemical Hydrogen Evolution Reaction on Poly(2,2′-bithiophene)." Catalysis Science & Technology 6:3253-3262.
  • Pacheco-Kato JC, JM del Campo, JL Gázquez, SB Trickey, and A Vela. 2016. "A PW91-Like Exchange with a Simple Analytical Form." Chemical Physics Letters 651:268-273.
  • Pérez-Soto R, SA Vázquez, and E Martínez-Núñez. 2016. "Photodissociation of Acryloyl Chloride at 193 nm: Interpretation of the Product Energy Distributions, and New Elimination Pathways." Physical Chemistry Chemical Physics 18:5019-5026.
  • Perlikowska R, J Piekielna, L Gentilucci, R De Marco, MC Cerlesi, G Calo, R Artali, C Tömböly, A Kluczyk, and A Janecka. 2016. "Synthesis of Mixed MOR/KOR Efficacy Cyclic Opioid Peptide Analogs with Antinociceptive Activity after Systemic Administration." European Journal of Medicinal Chemistry 109:276-286.
  • Petitjean L, R Gagne, ES Beach, D Xiao, and PT Anastas. 2016. "Highly Selective Hydrogenation and Hydrogenolysis Using a Copper-Doped Porous Metal Oxide Catalyst." Green Chemistry 18:150-156.
  • Pichugina DA, YG Polynskaya, and NE Kuz'menko. 2016. "Spin and Structural Features of Oxygen Dissociation on Tetrahedral Ag20 and Ag19>Au Clusters." Physical Chemistry Chemical Physics 18:18033-18044.
  • Piekielna J, R De Marco, L Gentilucci, MC Cerlesi, G Calo, C Tömböly, R Artali, and A Janecka. 2016. "Redoubling the Ring Size of an Endomorphin-2 Analog Transforms a Centrally Acting Mu-Opioid Receptor Agonist into a Pure Peripheral Analgesic." Peptide Science 106:309-317.
  • Pliss EM, ME Soloviev, IV Tikhonov, DV Loshadkin, and AL Buchachenko. 2016. "Quantum-Chemical Analysis of the Disproportionation of Nitroxyl and Peroxyl Radicals in Oxidizing Organic Compounds." Russian Journal of Physical Chemistry B 10:417-420.
  • Pruski M, AD Sadow, II Slowing, CL Marshall, P Stair, J Rodriguez, A Harris, GA Somorjai, J Biener, C Matranga, C Wang, JA Schaidle, GT Beckham, DA Ruddy, T Deutsch, SM Alia, C Narula, S Overbury, T Toops, RM Bullock, CHF Peden, Y Wang, MD Allendorf, J Nørskov, and T Bligaard. 2016. "Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories." ACS Catalysis 6:3227-3235.
  • Ramharack P and MES Soliman. 2016. "Zika Virus Drug Targets: A Missing Link in Drug Design and Discovery - a Route Map to Fill the Gap." RSC Advances 6:68719-68731.
  • Rakhuba MV and IV Oseledets. 2016. "Grid-Based Electronic Structure Calculations: The Tensor Decomposition Approach." Journal of Computational Physics 312:19-30.
  • Rashev S and DC Moule. 2016. "Theoretical Study on the Vibrational Structure of S0 Thiophosgene from the Origin to Dissociation." Vibrational Spectroscopy 84:118-126.
  • Rippy KC, EV Bukovsky, TT Clikeman, Y-S Chen, G-L Hou, X-B Wang, AA Popov, OV Boltalina, and SH Strauss. 2016. "Copper Causes Regiospecific Formation of C4F8-Containing Six-Membered Rings and Their Defluorination/Aromatization to C4F4-Containing Rings in Triphenylene/1,4-C4F8I2 Reactions." Chemistry – A European Journal 22:874-877.
  • Ross DAW, PA Scattergood, A Babaei, A Pertegás, HJ Bolink, and PIP Elliott. 2016. "Luminescent Osmium(II) Bi-1,2,3-Triazol-4-yl Complexes: Photophysical Characterisation and Application in Light-Emitting Electrochemical Cells." Dalton Transactions 45:7748-7757.
  • Salter-Blanc AJ, EJ Bylaska, MA Lyon, SC Ness, and PG Tratnyek. 2016. "Structure–Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide." Environmental Science & Technology 50:5094-5102.
  • Sancho-García JC, M Moral, and AJ Pérez-Jiménez. 2016. "Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene Molecules." The Journal of Physical Chemistry C 120:9104-9111.
  • Savoy ES and FA Escobedo. 2016. "Molecular Simulation of the Effects of Humidity and of Interfacial Si- and B-Hydroxyls on the Adhesion Energy between Glass Plates." Journal of Colloid and Interface Science 465:233-241.
  • Scalambra F, M Serrano-Ruiz, S Nahim-Granados, and A Romerosa. 2016. "Ruthenium Complexes Containing 2,2′-Bipyridine and 1,3,5-Triaza-7-phosphaadamantane." European Journal of Inorganic Chemistry 2016:1528-1540.
  • Schrauben JN, A Akdag, J Wen, Z Havlas, JL Ryerson, MB Smith, J Michl, and JC Johnson. 2016. "Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran." The Journal of Physical Chemistry A 120:3473-3483.
  • Shoji M, H Isobe, J-R Shen, and K Yamaguchi. 2016. "Geometric and Electronic Structures of the Synthetic Mn4CaO4 Model Compound Mimicking the Photosynthetic Oxygen-Evolving Complex." Physical Chemistry Chemical Physics 18:11330-11340.Sergentu D-C, G David, G Montavon, R Maurice, and N Galland. 2016. "Scrutinizing “Invisible” Astatine: A Challenge for Modern Density Functionals." Journal of Computational Chemistry 37:1345-1354.
  • Sergentu D-C, D Teze, A Sabatié-Gogova, C Alliot, N Guo, F Bassal, I Da Silva, D Deniaud, R Maurice, J Champion, N Galland, and G Montavon. 2016. "Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)2 over At in Basic Conditions." Chemistry – A European Journal 22:2964-2971.
  • Simm GN and M Reiher. 2016. "Systematic Error Estimation for Chemical Reaction Energies." Journal of Chemical Theory and Computation 12:2762-2773.
  • Singh G, AC Chamberlin, HR Zhekova, SY Noskov, and DP Tieleman. 2016. "Two-Dimensional Potentials of Mean Force of Nile Red in Intact and Damaged Model Bilayers. Application to Calculations of Fluorescence Spectra." Journal of Chemical Theory and Computation 12:364-371.
  • Soniat M, G Pool, L Franklin, and SW Rick. 2016. "Ion Association in Aqueous Solution." Fluid Phase Equilibria 407:31-38.
  • South C, G Schoendorff, and AK Wilson. 2016. "Dissociation Energy and Electronic Structure of the Low Valent Lanthanide Compound NdF+." International Journal of Quantum Chemistry 116:791-794.
  • Soriano-Agueda LA, C Ortega-Moo, J Garza, JA Guevara-García, and R Vargas. 2016. "Formation of Reactive Oxygen Species by Vanadium Complexes." Computational and Theoretical Chemistry 1077:99-105.
  • Su NQ and X Xu. 2016. "Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations." Journal of Chemical Theory and Computation 12:2285-2297.
  • Sun H, S Zhang, C Zhong, and Z Sun. 2016. "Theoretical Study of Excited States of DNA Base Dimers and Tetramers Using Optimally Tuned Range-Separated Density Functional Theory." Journal of Computational Chemistry 37:684-693.
  • Swenson NK, MA Ratner, and EA Weiss. 2016. "Computational Study of the Influence of the Binding Geometries of Organic Ligands on the Photoluminescence Quantum Yield of CdSe Clusters." The Journal of Physical Chemistry C 120:6859-6868.
  • Tainter CJ and GC Schatz. 2016. "Reactive Force Field Modeling of Zinc Oxide Nanoparticle Formation." The Journal of Physical Chemistry C 120:2950-2961.
  • TalwelkarShimpi M, S Öberg, L Giri, and VR Pedireddi. 2016. "Experimental and Theoretical Studies of Molecular Complexes of Theophylline with Some Phenylboronic Acids." RSC Advances 6:43060-43068.
  • Tan M-L, BS Perrin, S Niu, Q Huang, and T Ichiye. 2016. "Protein Dynamics and the All-Ferrous [Fe4S4] Cluster in the Nitrogenase Iron Protein." Protein Science 25:12-18.
  • Tran VT and QT Tran. 2016. "Quantum Chemical Study of the Low-Lying Electronic States of VSi3–/0 Clusters and Interpretation of the Anion Photoelectron Spectrum." The Journal of Physical Chemistry A 120:5950-5957.
  • Thorley KJ and C Risko. 2016. "Mapping the Configuration Dependence of Electronic Coupling in Organic Semiconductors." Journal of Materials Chemistry C 4:3825-3832.
  • Umadevi P and L Senthilkumar. 2016. "Metal-Interacted Histidine Dimer: An ETS-NOCV and XANES Study." RSC Advances 6:38919-38930.
  • Ueltschi TW, SA Fischer, E Aprà, AN Tarnovsky, N Govind, PZ El-Khoury, and WP Hess. 2016. "Time-Domain Simulations of Transient Species in Experimentally Relevant Environments." The Journal of Physical Chemistry A 120:556-561.
  • Valiev M, SHM Deng, and X-B Wang. 2016. "How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCNWater Clusters." The Journal of Physical Chemistry B 120:1518-1525.
  • Verma P, WD Derricotte, and FA Evangelista. 2016. "Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory." Journal of Chemical Theory and Computation 12:144-156.
  • Wagner J, P Deglmann, S Fuchs, M Ciesielski, CA Fleckenstein, and M Döring. 2016. "A Flame Retardant Synergism of Organic Disulfides and Phosphorous Compounds." Polymer Degradation and Stability 129:63-76.
  • Wang J, L Liu, and AK Wilson. 2016. "Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals." The Journal of Physical Chemistry A 120:737-746.
  • Webre WA, JP Hill, Y Matsushita, PA Karr, K Ariga, and F D'Souza. 2016. "Anion Binding, Electrochemistry and Solvatochromism of β-Brominated Oxoporphyrinogens." Dalton Transactions 45:4006-4016.
  • Woolfson RJ, GA Timco, A Chiesa, IJ Vitorica-Yrezabal, F Tuna, T Guidi, E Pavarini, P Santini, S Carretta, and REP Winpenny. 2016. "[CrF(O2CtBu)2]9: Synthesis and Characterization of a Regular Homometallic Ring with an Odd Number of Metal Centers and Electrons." Angewandte Chemie International Edition 55:8856-8859.
  • Yang Y, Q Wang, W Qiu, H Guo, and F Gao. 2016. "Covalent Immobilization of Cu3(btc)2 at Chitosan–Electroreduced Graphene Oxide Hybrid Film and Its Application for Simultaneous Detection of Dihydroxybenzene Isomers." The Journal of Physical Chemistry C 120:9794-9803.
  • Yao H, Q Dai, and Z You. 2016. "Molecular Dynamics Simulation of Physicochemical Properties of the Asphalt Model." Fuel 164:83-93.
  • Yan W, A Ramanathan, PD Patel, SK Maiti, BB Laird, WH Thompson, and B Subramaniam. 2016. "Mechanistic Insights for Enhancing Activity and Stability of Nb-Incorporated Silicates for Selective Ethylene Epoxidation." Journal of Catalysis 336:75-84.
  • Yoo K, AM Dive, S Kazemiabnavi, S Banerjee, and P Dutta. 2016. "Effects of Operating Temperature on the Electrical Performance of a Li-air Battery Operated with Ionic Liquid Electrolyte." Electrochimica Acta 194:317-329.
  • Zhang J, AL Weisman, P Saitta, and RA Friesner. 2016. "Efficient Simulation of Large Materials Clusters Using the Jaguar Quantum Chemistry Program: Parallelization and Wavefunction Initialization." International Journal of Quantum Chemistry 116:357-368.
  • Zhang J, L Yang, J Xie, and WL Hase. 2016. "Microsolvated F(H2O) + CH3I SN2 Reaction Dynamics. Insight into the Suppressed Formation of Solvated Products." The Journal of Physical Chemistry Letters 7:660-665.
  • Zhang R, Q He, Y Huang, and X Wang. 2016. "Spectroscopic and QM/MM Investigations of Chloroperoxidase Catalyzed Degradation of Orange G." Archives of Biochemistry and Biophysics 596:1-9.
  • Zhang Y, DA Williams, SA Zaidi, Y Yuan, A Braithwaite, EJ Bilsky, WL Dewey, HI Akbarali, JM Streicher, and DE Selley. 2016. "17-Cyclopropylmethyl-3,14β-dihydroxy-4,5α-epoxy-6β-(4′-pyridylcarboxamido)morphinan (NAP) Modulating the Mu Opioid Receptor in a Biased Fashion." ACS Chemical Neuroscience 7:297-304.
  • Zhang J, L Yang, and L Sheng. 2016. "Electronic Structure Theory Study of the Microsolvated F(H2O) + CH3I SN2 Reaction." The Journal of Physical Chemistry A 120:3613-3622.
  • Zheng L, NF Polizzi, AR Dave, A Migliore, and DN Beratan. 2016. "Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra." The Journal of Physical Chemistry A 120:1933-1943.
  • Zuehlsdorff TJ, PD Haynes, F Hanke, MC Payne, and NDM Hine. 2016. "Solvent Effects on Electronic Excitations of an Organic Chromophore." Journal of Chemical Theory and Computation 12:1853-1861.
  • Zwijnenburg MA, E Berardo, WJ Peveler, and KE Jelfs. 2016. "Amine Molecular Cages as Supramolecular Fluorescent Explosive Sensors: A Computational Perspective." The Journal of Physical Chemistry B 120:5063-5072.


A full list of research publications that utilized NWChem can be found here.